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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -192.608682 |
| Energy at 298.15K | -192.615686 |
| HF Energy | -191.945521 |
| Nuclear repulsion energy | 123.901757 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A | 3790 | 3649 | ||||
| 2 | A | 3228 | 3108 | ||||
| 3 | A | 3211 | 3092 | ||||
| 4 | A | 3133 | 3017 | ||||
| 5 | A | 3121 | 3005 | ||||
| 6 | A | 3105 | 2989 | ||||
| 7 | A | 1530 | 1473 | ||||
| 8 | A | 1471 | 1416 | ||||
| 9 | A | 1435 | 1382 | ||||
| 10 | A | 1331 | 1282 | ||||
| 11 | A | 1242 | 1196 | ||||
| 12 | A | 1207 | 1162 | ||||
| 13 | A | 1201 | 1157 | ||||
| 14 | A | 1135 | 1093 | ||||
| 15 | A | 1074 | 1034 | ||||
| 16 | A | 1060 | 1021 | ||||
| 17 | A | 999 | 962 | ||||
| 18 | A | 944 | 909 | ||||
| 19 | A | 846 | 814 | ||||
| 20 | A | 823 | 792 | ||||
| 21 | A | 766 | 737 | ||||
| 22 | A | 416 | 400 | ||||
| 23 | A | 409 | 394 | ||||
| 24 | A | 334 | 321 |
| A | B | C |
|---|---|---|
| 0.55259 | 0.22972 | 0.19790 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.239 | -0.016 | 0.487 |
| C2 | 0.909 | -0.747 | -0.139 |
| C3 | 0.888 | 0.778 | -0.137 |
| O4 | -1.462 | -0.111 | -0.197 |
| H5 | -0.316 | -0.016 | 1.578 |
| H6 | 1.619 | -1.262 | 0.506 |
| H7 | 0.692 | -1.238 | -1.085 |
| H8 | 1.579 | 1.309 | 0.515 |
| H9 | 0.672 | 1.265 | -1.087 |
| H10 | -1.902 | 0.741 | -0.118 |
| C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.4982 | 1.5135 | 1.4047 | 1.0935 | 2.2370 | 2.1977 | 2.2496 | 2.2245 | 1.9254 | C2 | 1.4982 | 1.5254 | 2.4556 | 2.2323 | 1.0880 | 1.0876 | 2.2589 | 2.2369 | 3.1814 | C3 | 1.5135 | 1.5254 | 2.5128 | 2.2410 | 2.2603 | 2.2360 | 1.0887 | 1.0885 | 2.7904 | O4 | 1.4047 | 2.4556 | 2.5128 | 2.1154 | 3.3632 | 2.5873 | 3.4306 | 2.6900 | 0.9628 | H5 | 1.0935 | 2.2323 | 2.2410 | 2.1154 | 2.5390 | 3.0981 | 2.5444 | 3.1173 | 2.4429 | H6 | 2.2370 | 1.0880 | 2.2603 | 3.3632 | 2.5390 | 1.8412 | 2.5706 | 3.1331 | 4.0991 | H7 | 2.1977 | 1.0876 | 2.2360 | 2.5873 | 3.0981 | 1.8412 | 3.1356 | 2.5029 | 3.4030 | H8 | 2.2496 | 2.2589 | 1.0887 | 3.4306 | 2.5444 | 2.5706 | 3.1356 | 1.8416 | 3.5836 | H9 | 2.2245 | 2.2369 | 1.0885 | 2.6900 | 3.1173 | 3.1331 | 2.5029 | 1.8416 | 2.7997 | H10 | 1.9254 | 3.1814 | 2.7904 | 0.9628 | 2.4429 | 4.0991 | 3.4030 | 3.5836 | 2.7997 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 60.063 | C1 | C2 | H6 | 118.903 | |
| C1 | C2 | H7 | 115.479 | C1 | C3 | C2 | 59.078 | |
| C1 | C3 | H8 | 118.742 | C1 | C3 | H9 | 116.554 | |
| C1 | O4 | H10 | 107.359 | C2 | C1 | C3 | 60.859 | |
| C2 | C1 | O4 | 115.500 | C2 | C1 | H5 | 118.085 | |
| C2 | C3 | H8 | 118.607 | C2 | C3 | H9 | 116.697 | |
| C3 | C1 | O4 | 118.831 | C3 | C1 | H5 | 117.647 | |
| C3 | C2 | H6 | 118.782 | C3 | C2 | H7 | 116.681 | |
| O4 | C1 | H5 | 115.157 | H6 | C2 | H7 | 115.613 | |
| H8 | C3 | H9 | 115.523 |